Hands-On DFT and Beyond: Sino-German Summer School on the Frontiers of Advanced Electronic Structure and Molecular Dynamics Methods

Hands-On DFT and Beyond: Frontiers of Advanced Electronic Structure and Molecular Dynamics Methods

Peking University, Beijing, China, July 30th to August 10th, 2018

Welcome!

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The discovery of novel materials is key on the route to face global challenges like quest for efficient and sustainable use of energy resources. Computational approaches play a central role here as they allow us to explore uncharted territory in chemical and materials space, for example in order to develop novel batteries, highly efficient solar cells, stable biocatalysts, or carbon dioxide fixation strategies.

Novel Materials Discovery by Learning from Electronic-Structure Theory will again be a cetral topic of this summer school; we will educate young scientists in the basics and recent advances of electronic-structure theory. The focus will be in particular on density-functional theory (DFT), but also topics beyond DFT will be covered: ab initio thermodynamics and statistical mechanics, molecular dynamics, nuclear quantum effects, multi-scale modeling, excited-state properties, and machine-learning approaches to potential parametrization, Big-Data dimensionality reduction, and property prediction. Such methods are widely applicable from biophysics to materials science and are a driving force for the discovery and design of molecules and materials. During this event, we will discuss the underlying concepts and thereby raise awareness for success stories, problems, and current challenges.

The workshop features morning lectures that introduce basics and advanced topics. In the afternoons, participants will gain experience in hands-on sessions guided by skilled tutors. The main computational workhorse for the afternoon sessions will be the FHI-aims all-electron code, which embodies all necessary methods. The overall workshop, however, is not designed to teach a single code, but rather to introduce scientific concepts.

The workshop will be held at:

Peking University, Beijing, PR China from July 30 to August 10, 2018
For space reasons, the number of participants will be limited to about 60.

Important dates:

mid of January 2018Registration opens
mid of April 2018Registration closes
early May 2018Acceptance announcements
July 30, 2018Start of the conference
August 10, 2018End of the conference

Funded by:

Endorsed by:

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Page last modified on January 17, 2018, at 02:38 PM EST